CID 514086

Chembl3248953

Structural Information

Molecular Formula
C18H25ClO4
SMILES
CCC(=O)C(CCCCOC1=C(C=C(C=C1)OC)Cl)C(=O)CC
InChI
InChI=1S/C18H25ClO4/c1-4-16(20)14(17(21)5-2)8-6-7-11-23-18-10-9-13(22-3)12-15(18)19/h9-10,12,14H,4-8,11H2,1-3H3
InChIKey
RXLOLMRKUDYJFD-UHFFFAOYSA-N
Compound name
4-[4-(2-chloro-4-methoxyphenoxy)butyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

340.14413 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.15141 179.2
[M+Na]+ 363.13335 185.0
[M-H]- 339.13685 182.0
[M+NH4]+ 358.17795 193.7
[M+K]+ 379.10729 181.4
[M+H-H2O]+ 323.14139 173.0
[M+HCOO]- 385.14233 194.6
[M+CH3COO]- 399.15798 213.1
[M+Na-2H]- 361.11880 177.4
[M]+ 340.14358 187.9
[M]- 340.14468 187.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe